N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 677687
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1Cl)CNC(=O)c1nnn(c1)C1CCCCC1)C
• InChI: InChI=1S/C19H26ClN5O/c1-24(2)18(15-10-6-7-11-16(15)20)12-21-19(26)17-13-25(23-22-17)14-8-4-3-5-9-14/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3,(H,21,26)
• InChIKey: ZDUJECGHUUZMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.700701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2018745
• LogD (pH = 7.4): 3.548209
• Log P: 3.6865966
• 摩尔折射率: 115.0424 cm^3
• 极化性: 39.70756 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6